Publikationen von Jörg Neugebauer

Zhang, S.; Cui, Y.; Griffiths, J. T.; Fu, W. Y.; Freysoldt, C.; Neugebauer, J.; Humphreys, C. J.; Oliver, R. A.: Difference in linear polarization of biaxially strained In_xGa_1-xN alloys on nonpolar a-plane and m-plane GaN. Physical Review B 92 (24), 245202 (2015)

Race, C. P.; Hadian, R.; von Pezold, J.; Grabowski, B.; Neugebauer, J.: Mechanisms and kinetics of the migration of grain boundaries containing extended defects. Physical Review B 92 (17), 174115 (2015)

Ma, D.; Grabowski, B.; Körmann, F.; Neugebauer, J.; Raabe, D.: Ab initio thermodynamics of the CoCrFeMnNi high entropy alloy: Importance of entropy contributions beyond the configurational one. Acta Materialia 100, S. 90 - 97 (2015)

Zhang, X.; Hickel, T.; Rogal, J.; Fähler, S.; Drautz, R.; Neugebauer, J.: Structural transformations among austenite, ferrite and cementite in Fe–C alloys: A unified theory based on ab initio simulations. Acta Materialia 99, S. 281 - 289 (2015)

Ko, W.-S.; Grabowski, B.; Neugebauer, J.: Development and application of a Ni–Ti interatomic potential with high predictive accuracy of the martensitic phase transition. Physical Review B 92 (13), 134107 (2015)

Bhogireddy, V. S. P. K.; Hüter, C.; Neugebauer, J.; Shchyglo, O.; Steinbach, I.; Spatschek, R. P.: From wetting to melting along grain boundaries using phase field and sharp interface methods. Computational Materials Science 108 (B), 6403, S. 293 - 300 (2015)

Pei, Z.; Friák, M.; Sandlöbes, S.; Nazarov, R.; Svendsen, B.; Raabe, D.; Neugebauer, J.: Rapid theory-guided prototyping of ductile Mg alloys: from binary to multi-component materials. New Journal of Physics 17 (9), 093009 (2015)

Friák, M.; Tytko, D.; Holec, D.; Choi, P.-P.; Eisenlohr, P.; Raabe, D.; Neugebauer, J.: Synergy of atom-probe structural data and quantum-mechanical calculations in a theory-guided design of extreme-stiffness superlattices containing metastable phases. New Journal of Physics 17 (9), 093004 (2015)

Huang, L.; Grabowski, B.; McEniry, E.; Trinkle, D. R.; Neugebauer, J.: Importance of coordination number and bond length in titanium revealed by electronic structure investigations. Physica Status Solidi B 252 (9), S. 1907 - 1924 (2015)

Cui, Y.; Lee, S.; Freysoldt, C.; Neugebauer, J.: Role of biaxial strain and microscopic ordering for structural and electronic properties of In_xGa_1-xN. Physical Review B 92 (8), 085204, S. 5204 - 5210 (2015)

Ma, D.; Friák, M.; von Pezold, J.; Neugebauer, J.; Raabe, D.: Ab initio study of compositional trends in solid solution strengthening in metals with low Peierls stresses. Acta Materialia 98, 12303, S. 367 - 376 (2015)

Pei, Z.; Ma, D.; Friák, M.; Svendsen, B.; Raabe, D.; Neugebauer, J.: From generalized stacking fault energies to dislocation properties: Five-energy-point approach and solid solution effects in magnesium. Physical Review B 92 (6), 064107 (2015)

Duff, A. I.; Davey, T.; Korbmacher, D.; Glensk, A.; Grabowski, B.; Neugebauer, J.; Finnis, M. W.: Improved method of calculating ab initio high-temperature thermodynamic properties with application to ZrC. Physical Review B 91 (21), 214311 (2015)

Bauer, K.-D.; Todorova, M.; Hingerl, K.; Neugebauer, J.: A first principles investigation of zine induced embrittlement at grain boundaries in bcc iron. Acta Materialia 90, S. 69 - 76 (2015)

Grabowski, B.; Wippermann, S. M.; Glensk, A.; Hickel, T.; Neugebauer, J.: Random phase approximation up to the melting point: Impact of anharmonicity and nonlocal many-body effects on the thermodynamics of Au. Physical Review B 91 (20), 201103 (2015)

Glensk, A.; Grabowski, B.; Hickel, T.; Neugebauer, J.: Understanding anharmonicity in fcc Materials: From its origin to ab initio strategies beyond the quasiharmonic approximation. Physical Review Letters 114 (19), 195901 (2015)

Duff, A.; Lymperakis, L.; Neugebauer, J.: Ab initio-based bulk and surface thermodynamics of InGaN alloys: Investigating the effects of strain and surface polarity. Physica Status Solidi B 252 (5), S. 855 - 865 (2015)

Dutta, B.; Hickel, T.; Neugebauer, J.; Behler, C.; Fähler, S.; Behler, A.; Waske, A.; Teichert, N.; Schmalhorst, J.-M.; Hütten, A.: Interplay of strain and interdiffusion in Heusler alloy bilayers. Physica Status Solidi (RRL) - Rapid Research Letters 9 (5), S. 321 - 325 (2015)

Leyson, G.; Grabowski, B.; Neugebauer, J.: Multiscale description of dislocation induced nano-hydrides. Acta Materialia 89, S. 50 - 59 (2015)

Ma, D.; Friák, M.; von Pezold, J.; Raabe, D.; Neugebauer, J.: Computationally efficient and quantitatively accurate multiscale simulation of solid-solution strengthening by ab initio calculation. Acta Materialia 85, S. 53 - 66 (2015)